About 1-cyano-3-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine
1-cyano-3-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine (PubChem CID 10346858) has the molecular formula C31H37FN6O
and a molecular weight of 528.68 g/mol. Its IUPAC name is 1-cyano-3-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine.
Molecular Properties
| Compound Name | 1-cyano-3-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine |
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| PubChem CID | 10346858 |
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| Molecular Formula | C31H37FN6O |
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| Molecular Weight | 528.68 g/mol |
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| Exact Mass | 528.30 |
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| IUPAC Name | 1-cyano-3-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine |
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| SMILES | N#CN/C(=N\CCCOc1cccc(CN2CCCCC2)c1)NCCC(c1ccc(F)cc1)c1ccccn1 |
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| InChI | InChI=1S/C31H37FN6O/c32-27-13-11-26(12-14-27)29(30-10-2-3-16-34-30)15-18-36-31(37-24-33)35-17-7-21-39-28-9-6-8-25(22-28)23-38-19-4-1-5-20-38/h2-3,6,8-14,16,22,29H,1,4-5,7,15,17-21,23H2,(H2,35,36,37) |
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| InChIKey | WJHXLORYWUSMHR-UHFFFAOYSA-N |
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| XLogP | 5.21 |
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| TPSA | 85.57 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 528.68 |
| LogP ≤ 5 | 5.21 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-cyano-3-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine?
The IUPAC name of 1-cyano-3-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine (CID 10346858) is 1-cyano-3-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine.
What is the SMILES notation for 1-cyano-3-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine?
The canonical SMILES for 1-cyano-3-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine is N#CN/C(=N\CCCOc1cccc(CN2CCCCC2)c1)NCCC(c1ccc(F)cc1)c1ccccn1.
What is the InChIKey of 1-cyano-3-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine?
The InChIKey is WJHXLORYWUSMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN6O/c32-27-13-11-26(12-14-27)29(30-10-2-3-16-34-30)15-18-36-31(37-24-33)35-17-7-21-39-28-9-6-8-25(22-28)23-38-19-4-1-5-20-38/h2-3,6,8-14,16,22,29H,1,4-5,7,15,17-21,23H2,(H2,35,36,37).
What are the key properties of 1-cyano-3-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine?
1-cyano-3-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine has a molecular weight of 528.68 g/mol, XLogP of 5.21, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine is sourced from PubChem (CID 10346858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).